MMsINC Database Search


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MMsINC code: MMs02373039

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O(C)c1ccc2[nH]c(cc2c1CN)C

InChI:

InChI=1/C11H14N2O/c1-7-5-8-9(6-12)11(14-2)4-3-10(8)13-7/h3-5,13H,6,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9298 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.70347	SlogP: 2.21002	Reactive groups: 0

Topological Properties
Globularity: 0.0421915	Sterimol/B1: 2.49998	Sterimol/B2: 2.90089	Sterimol/B3: 4.62422
Sterimol/B4: 5.0771	Sterimol/L: 12.8328

Surface and Volume Properties
Accessible surface: 410.657	Positive charged surface: 300.634	Negative charged surface: 104.741	Volume: 195.625
Hydrophobic surface: 310.983	Hydrophilic surface: 99.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02373040
NCID-ZINC01859279